(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid

C16H11Cl2FO2 — CID 83954746

IUPAC(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccc(Cl)cc2Cl)C(=O)O)cc1F
InChIInChI=1S/C16H11Cl2FO2/c1-9-2-3-10(7-15(9)19)13(16(20)21)6-11-4-5-12(17)8-14(11)18/h2-8H,1H3,(H,20,21)/b13-6-
InChIKeyZFFZEJNTVBSQPQ-MLPAPPSSSA-N
MW325.17 g/mol
LogP5.07
Rot. Bonds3

About (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid

(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid (PubChem CID 83954746) has the molecular formula C16H11Cl2FO2 and a molecular weight of 325.17 g/mol. Its IUPAC name is (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
PubChem CID83954746
Molecular FormulaC16H11Cl2FO2
Molecular Weight325.17 g/mol
Exact Mass324.01
IUPAC Name(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccc(Cl)cc2Cl)C(=O)O)cc1F
InChIInChI=1S/C16H11Cl2FO2/c1-9-2-3-10(7-15(9)19)13(16(20)21)6-11-4-5-12(17)8-14(11)18/h2-8H,1H3,(H,20,21)/b13-6-
InChIKeyZFFZEJNTVBSQPQ-MLPAPPSSSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.17
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
(Z)-3-(2,4-dichlorophenyl)-2-(4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 83954749
(Z)-3-(2-chloro-6-fluorophenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
(Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 83954516
methyl (Z)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 67271124
methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 58952572
(3-chloro-4-fluorophenyl)-(3-fluoro-4-methylphenyl)methanone
CID 113254895
(Z)-2-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954367
(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 83950650
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 112720050
(Z)-3-(2,4-dichlorophenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83954743
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid (CID 83954746) is (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid is Cc1ccc(/C(=C/c2ccc(Cl)cc2Cl)C(=O)O)cc1F.
What is the InChIKey of (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The InChIKey is ZFFZEJNTVBSQPQ-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H11Cl2FO2/c1-9-2-3-10(7-15(9)19)13(16(20)21)6-11-4-5-12(17)8-14(11)18/h2-8H,1H3,(H,20,21)/b13-6-.
What are the key properties of (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid has a molecular weight of 325.17 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83954746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).